ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22ClN3O6S2 — CID 98103531

About ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98103531) has the molecular formula C25H22ClN3O6S2 and a molecular weight of 560.05 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98103531
• Molecular Formula: C25H22ClN3O6S2
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.06
• IUPAC Name: ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C25H22ClN3O6S2/c1-3-35-24(32)21-14(2)27-25-28(22(21)16-6-4-5-7-17(16)26)23(31)20(37-25)13-15-8-9-19(36-11-10-30)18(12-15)29(33)34/h4-9,12-13,22,30H,3,10-11H2,1-2H3/b20-13+/t22-/m1/s1
• InChIKey: RKDHDQXCWIZNEN-WVWKGNOCSA-N
• XLogP: 3.44
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98103531) is ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl.

What is the InChIKey of ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RKDHDQXCWIZNEN-WVWKGNOCSA-N. The full InChI is InChI=1S/C25H22ClN3O6S2/c1-3-35-24(32)21-14(2)27-25-28(22(21)16-6-4-5-7-17(16)26)23(31)20(37-25)13-15-8-9-19(36-11-10-30)18(12-15)29(33)34/h4-9,12-13,22,30H,3,10-11H2,1-2H3/b20-13+/t22-/m1/s1.

What are the key properties of ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 560.05 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98103531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).